[molpro-user] EOM-CCSD numerical geometry optimization

Jeffrey R. Reimers Jeffrey.Reimers at sydney.edu.au
Wed Dec 21 04:18:40 GMT 2011


I would like to optimize an excited-state geometry using EOM-CCSD 
but  instructions like

   ccsd; eom,1.4

causes the CCSD ground-state to be optimized instead of  the excited 
state.  How can MOLPRO be forced to optimize the excited-sate energy?

best wishes,
Jeff Reimers

Professor Jeffrey R. Reimers FRACI FAA
School of Chemistry F11
The University of Sydney
Sydney NSW 2006 Australia
phone +61-2-9351-4417
fax      +61-2-9351-3329

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